6-tert-butyl-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 661696
• 分子式: C18H31N7
• 平均质量: 345.48564
• 单一同位素质量: 345.26409403
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CCN(CC1)C)C(C)(C)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H31N7/c1-18(2,3)17-21-15(14-13-20-24(5)16(14)22-17)19-7-6-8-25-11-9-23(4)10-12-25/h13H,6-12H2,1-5H3,(H,19,21,22)
• InChIKey: PZYLRPNUFJOIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[3-(4-methyl-1-piperazinyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.435831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7613694
• LogD (pH = 7.4): 1.0103394
• Log P: 2.2064455
• 摩尔折射率: 115.6747 cm^3
• 极化性: 39.43582 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.6
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6